CID 155802172

2-amino-6-[[(5s)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]hexanoic acid

Structural Information

Molecular Formula
C14H24N2O6
SMILES
COC1=C(C[C@](CC1=O)(CO)O)NCCCCC(C(=O)O)N
InChI
InChI=1S/C14H24N2O6/c1-22-12-10(6-14(21,8-17)7-11(12)18)16-5-3-2-4-9(15)13(19)20/h9,16-17,21H,2-8,15H2,1H3,(H,19,20)/t9?,14-/m0/s1
InChIKey
LFXJZRGVICKOLP-RJSPSEDBSA-N
Compound name
2-amino-6-[[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.16342 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.170696 171.1
[M+Na]+ 339.152638 174.3
[M-H]- 315.156144 169.3
[M+NH4]+ 334.197243 184.3
[M+K]+ 355.126578 172.7
[M+H-H2O]+ 299.160680 165.4
[M+HCOO]- 361.161621 187.3
[M+CH3COO]- 375.177271 206.1
[M+Na-2H]- 337.138086 170.3
[M]+ 316.16287142 169.3
[M]- 316.16396858 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.